MMsINC Database Search


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MMsINC code: MMs00532597

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₅

SMILES:

ClC(F)(F)C1(O)c2c(OC1=O)cc1c(n(C)c(C)c1C(OCC)=O)c2

InChI:

InChI=1/C16H14ClF2NO5/c1-4-24-13(21)12-7(2)20(3)10-6-9-11(5-8(10)12)25-14(22)15(9,23)16(17,18)19/h5-6,23H,4H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3435 kcal/mol

Physical Properties
Molecular Weight: 373.739 g/mol	logS: -4.79346	SlogP: 3.69222	Reactive groups: 1

Topological Properties
Globularity: 0.0710839	Sterimol/B1: 2.6741	Sterimol/B2: 3.3881	Sterimol/B3: 4.78265
Sterimol/B4: 7.95592	Sterimol/L: 15.039

Surface and Volume Properties
Accessible surface: 566.076	Positive charged surface: 278.442	Negative charged surface: 281.934	Volume: 301.125
Hydrophobic surface: 303.251	Hydrophilic surface: 262.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.